3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H21N3OS3 — CID 3308490

IUPAC3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1CSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21N3OS3/c1-17-10-6-8-12-19(17)16-32-25-27-23-22(24(30)28(25)20-13-4-3-5-14-20)33-26(31)29(23)21-15-9-7-11-18(21)2/h3-15H,16H2,1-2H3
InChIKeySJLIORRNELXDMX-UHFFFAOYSA-N
MW487.68 g/mol
LogP6.88
Rot. Bonds5

About 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3308490) has the molecular formula C26H21N3OS3 and a molecular weight of 487.68 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3308490
Molecular FormulaC26H21N3OS3
Molecular Weight487.68 g/mol
Exact Mass487.08
IUPAC Name3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1CSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21N3OS3/c1-17-10-6-8-12-19(17)16-32-25-27-23-22(24(30)28(25)20-13-4-3-5-14-20)33-26(31)29(23)21-15-9-7-11-18(21)2/h3-15H,16H2,1-2H3
InChIKeySJLIORRNELXDMX-UHFFFAOYSA-N
XLogP6.88
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3308490) is 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1CSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccccc1.
What is the InChIKey of 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SJLIORRNELXDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS3/c1-17-10-6-8-12-19(17)16-32-25-27-23-22(24(30)28(25)20-13-4-3-5-14-20)33-26(31)29(23)21-15-9-7-11-18(21)2/h3-15H,16H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 487.68 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).